tert-butyl 2-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]ethanoate

Systemtic Name: tert-butyl 2-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]ethanoate Openeye Name: tert-butyl 2-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]acetate CAS Name: 2-[[6-[3-(1-imidazolyl)propylamino]-5-nitro-4-pyrimidinyl]-methylamino]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]-methylamino]acetate Traditional Name: 2-[[6-(3-imidazol-1-ylpropylamino)-5-nitro-pyrimidin-4-yl]-methyl-amino]acetic acid tert-butyl ester Formula: C17H25N7O4 MolecularWeight: 391.4249

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CN(C)C1=NC=NC(=C1[N+](=O)[O-])NCCCN2C=CN=C2

Isomeric SMILES

CC(C)(C)OC(=O)CN(C)C1=NC=NC(=C1[N+](=O)[O-])NCCCN2C=CN=C2

InChI

InChI=1S/C17H25N7O4/c1-17(2,3)28-13(25)10-22(4)16-14(24(26)27)15(20-11-21-16)19-6-5-8-23-9-7-18-12-23/h7,9,11-12H,5-6,8,10H2,1-4H3,(H,19,20,21)